1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine

C20H42N2 — CID 129093586

IUPAC1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine
SMILESC=C(NCCC(C)NCCC)C(C)C(C)(C)CCC(C)(C)C
InChIInChI=1S/C20H42N2/c1-10-14-21-16(2)11-15-22-18(4)17(3)20(8,9)13-12-19(5,6)7/h16-17,21-22H,4,10-15H2,1-3,5-9H3
InChIKeySSSWNSMBADPEAP-UHFFFAOYSA-N
MW310.57 g/mol
LogP5.36
Rot. Bonds11

About 1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine

1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine (PubChem CID 129093586) has the molecular formula C20H42N2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine
PubChem CID129093586
Molecular FormulaC20H42N2
Molecular Weight310.57 g/mol
Exact Mass310.33
IUPAC Name1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine
SMILESC=C(NCCC(C)NCCC)C(C)C(C)(C)CCC(C)(C)C
InChIInChI=1S/C20H42N2/c1-10-14-21-16(2)11-15-22-18(4)17(3)20(8,9)13-12-19(5,6)7/h16-17,21-22H,4,10-15H2,1-3,5-9H3
InChIKeySSSWNSMBADPEAP-UHFFFAOYSA-N
XLogP5.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine?
The IUPAC name of 1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine (CID 129093586) is 1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine.
What is the SMILES notation for 1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine?
The canonical SMILES for 1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine is C=C(NCCC(C)NCCC)C(C)C(C)(C)CCC(C)(C)C.
What is the InChIKey of 1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine?
The InChIKey is SSSWNSMBADPEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2/c1-10-14-21-16(2)11-15-22-18(4)17(3)20(8,9)13-12-19(5,6)7/h16-17,21-22H,4,10-15H2,1-3,5-9H3.
What are the key properties of 1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine?
1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine has a molecular weight of 310.57 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4,4,7,7-pentamethyloct-1-en-2-yl)-3-N-propylbutane-1,3-diamine is sourced from PubChem (CID 129093586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).